Biology Reference
In-Depth Information
20
22
26
26
19
11
25
24
15
13
10
12
8
16
18
21
7
21
14
9
3
6
5
4
11
10
23
30
17
29
2 1
27
28
27
1
H
8.5
8
7.5
7
4
3.5
3
2.5
2
1.5
1
δ
FIGURE 4
A 600 MHz
1
H NMR spectrum of human urine. 1, pentanoic/heptanoic acid; 2, branched-chain amino acids
(leucine, isoleucine, valine); 3, D-3-hydroxybutyrate; 4, Lactate; 5, 2-hydroxyisobutyrate; 6, alanine; 7, acetate; 8, N-acetyls of
glycoprotein fragments (including uromodulin); 9, N-acetyl neuraminic acid; 10, phenylacetylglutamine; 11, 4-cresyl sulfate;
12, succinate; 13, glutamine; 14, citrate; 15, dimethylamine; 16, methylguanidine; 17, trimethylamine; 18, dimethylglycine; 19,
creatine; 20, creatinine; 21, prolinebetaine; 22, trimethylamine N-oxide; 23, Scyllo-inositol; 24, glycine; 25, guanidinoacetate; 26,
hippurate; 27, N-methyl nicotinic acid; 28, Trans-aconitate; 29, tyrosine; 30, formate. (Reprinted with permission from reference
#42. Copyright 2011 American Chemical Society.)
databases.
46,47
High-resolution NMR spectra
can also serve as input for the statistical total
correlation spectroscopy (STOCSY) method to
help identify peaks belonging to the same
metabolite or within the same metabolic
pathway, as these may be changing in
concert.
48,49
STOCSY is based on a method
originally proposed by Noda for generalized
two-dimensional correlation spectroscopy and
has its origin in the
or to registered users. Several online public
spectral tools use information in these data-
bases for semiautomatic and automatic metabo-
lite identi
cation in 1D and 2D spectral data:
(a) MetaboMiner,
43
(b) MetaboHunter,
44
and
(c)
the Collaborative Computing Project
for
NMR (CCPN) Metabolomics Project.
45
Essen-
tially, metabolite identi
cation is performed
by matching
1
H and/or
13
C chemical shifts of
unknown metabolites to those of standards.
Brüschweiler
field of vibrational spectros-
copy.
50,51
It has been applied to numerous
infrared, near-infrared, and Raman spectros-
copy experiments and has only recently been
applied to
1
H NMR. STOCSY can also be
combined with diffusion-ordered spectroscopy
(DOSY) to aide in metabolite identi
s COLMAR Web Server Suite
can be used in a semiautomated fashion to
identify 1D traces of individual components in
2D TOCSY and HSQC-TOCSY spectra of
a complex mixture that are then searched
against
'
cation.
52
the BMRDB, HMDB, and MMCD
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